# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 04:43:32 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2cc(Nc3scc(CCCO)n3)ccc2C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6HR  6HR  3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol  ligand  46  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6HR
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6HR  C1   C  CH3   0  -0.742   4.5262  -0.2486   2.1991
 6HR  C2   C  CR6   0   0.075   4.6743  -0.9518   0.8808
 6HR  C3   C  CR16  0  -0.297   5.6655  -1.9128   0.6978
 6HR  C5   C  CR16  0  -0.262   4.9635  -2.2857  -1.5682
 6HR  C6   C  CR16  0  -0.274   3.9701  -1.3306  -1.4004
 6HR  C7   C  CR6   0   0.016   3.8190  -0.6616  -0.1895
 6HR  C8   C  CR6   0   0.034   2.7476   0.3581  -0.0445
 6HR  C10  C  CR6   0   0.343   0.4339   0.8724   0.4597
 6HR  C12  C  CR5   0   0.268  -2.0282   0.7736   0.3172
 6HR  C14  C  CR5   0   0.370  -4.2088   0.7272  -0.0077
 6HR  C15  C  CH2   0  -0.514  -5.5774   0.2073   0.2865
 6HR  C16  C  CH2   0  -0.455  -5.7104  -1.2852  -0.0170
 6HR  C19  C  CR15  0  -0.583  -3.9012   1.6528  -0.9466
 6HR  C21  C  CR16  0  -0.305   0.7018   2.2225   0.2590
 6HR  C22  C  CR16  0  -0.293   1.9739   2.6200  -0.1250
 6HR  C23  C  CR6   0   0.057   3.0147   1.7120  -0.2855
 6HR  C24  C  CH3   0  -0.741   4.3824   2.1736  -0.6962
 6HR  C4   C  CR16  0  -0.251   5.8154  -2.5756  -0.5130
 6HR  C9   C  CR16  0  -0.347   1.4692  -0.0488   0.3110
 6HR  N11  N  NH1   0  -0.745  -0.8291   0.4108   0.8430
 6HR  N13  N  N     0  -0.454  -3.1437   0.2389   0.7062
 6HR  C17  C  CH2   0  -0.142  -7.0779  -1.8115   0.3713
 6HR  O18  O  OH1   0  -0.674  -7.1429  -3.1877   0.0638
 6HR  S20  S  S2    0   0.160  -2.1942   1.9410  -0.9646
 6HR  H25  H  HCH3  0   0.246   4.6845   0.8272   2.1009
 6HR  H26  H  HCH3  0   0.247   3.5270  -0.3840   2.6153
 6HR  H27  H  HCH3  0   0.249   5.2452  -0.6232   2.9268
 6HR  H28  H  HCR6  0   0.248   6.3318  -2.1472   1.5197
 6HR  H30  H  HCR6  0   0.254   5.0690  -2.7976  -2.5161
 6HR  H31  H  HCR6  0   0.247   3.3020  -1.0971  -2.2208
 6HR  H34  H  HCH2  0   0.241  -5.8057   0.3838   1.3426
 6HR  H35  H  HCH2  0   0.244  -6.3113   0.7724  -0.2919
 6HR  H37  H  HCH2  0   0.230  -5.5371  -1.4557  -1.0834
 6HR  H36  H  HCH2  0   0.230  -4.9394  -1.8367   0.5270
 6HR  H41  H  HCR5  0   0.293  -4.5605   2.1848  -1.6136
 6HR  H42  H  HCR6  0   0.274  -0.0592   2.9741   0.4223
 6HR  H43  H  HCR6  0   0.254   2.1628   3.6746  -0.2855
 6HR  H44  H  HCH3  0   0.247   4.7418   1.6323  -1.5721
 6HR  H45  H  HCH3  0   0.249   4.3810   3.2362  -0.9351
 6HR  H46  H  HCH3  0   0.246   5.1164   2.0162   0.0970
 6HR  H29  H  HCR6  0   0.254   6.5952  -3.3174  -0.6278
 6HR  H32  H  HCR6  0   0.262   1.2730  -1.1026   0.4735
 6HR  H33  H  HNH1  0   0.410  -0.8579  -0.4522   1.3664
 6HR  H38  H  HCH2  0   0.191  -7.2407  -1.6326   1.4428
 6HR  H39  H  HCH2  0   0.189  -7.8527  -1.2454  -0.1633
 6HR  H40  H  HOH1  0   0.452  -8.0036  -3.5154   0.3392

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6HR  C1   C2   single    1.501  0.020  1.501
 6HR  C2   C3   aromatic  1.393  0.020  1.393
 6HR  C2   C7   aromatic  1.400  0.020  1.400
 6HR  C3   C4   aromatic  1.388  0.020  1.388
 6HR  C5   C6   aromatic  1.388  0.020  1.388
 6HR  C5   C4   aromatic  1.387  0.020  1.387
 6HR  C6   C7   aromatic  1.392  0.020  1.392
 6HR  C7   C8   single    1.486  0.020  1.486
 6HR  C8   C23  aromatic  1.401  0.020  1.401
 6HR  C8   C9   aromatic  1.388  0.020  1.388
 6HR  C10  C21  aromatic  1.391  0.020  1.391
 6HR  C10  C9   aromatic  1.394  0.020  1.394
 6HR  C10  N11  single    1.398  0.020  1.398
 6HR  C12  N11  single    1.359  0.020  1.359
 6HR  C12  N13  aromatic  1.297  0.020  1.297
 6HR  C12  S20  aromatic  1.742  0.020  1.742
 6HR  C14  C15  single    1.493  0.020  1.493
 6HR  C14  C19  aromatic  1.354  0.020  1.354
 6HR  C14  N13  aromatic  1.372  0.020  1.372
 6HR  C15  C16  single    1.529  0.020  1.529
 6HR  C16  C17  single    1.516  0.020  1.516
 6HR  C19  S20  aromatic  1.731  0.020  1.731
 6HR  C21  C22  aromatic  1.387  0.020  1.387
 6HR  C22  C23  aromatic  1.390  0.020  1.390
 6HR  C23  C24  single    1.501  0.020  1.501
 6HR  C17  O18  single    1.412  0.020  1.412
 6HR  C1   H25  single    0.970  0.020  1.090
 6HR  C1   H26  single    0.970  0.020  1.090
 6HR  C1   H27  single    0.970  0.020  1.090
 6HR  C3   H28  single    0.930  0.020  1.080
 6HR  C5   H30  single    0.930  0.020  1.080
 6HR  C6   H31  single    0.930  0.020  1.080
 6HR  C15  H34  single    0.970  0.020  1.090
 6HR  C15  H35  single    0.970  0.020  1.090
 6HR  C16  H37  single    0.970  0.020  1.090
 6HR  C16  H36  single    0.970  0.020  1.090
 6HR  C19  H41  single    0.930  0.020  1.080
 6HR  C21  H42  single    0.930  0.020  1.080
 6HR  C22  H43  single    0.930  0.020  1.080
 6HR  C24  H44  single    0.970  0.020  1.090
 6HR  C24  H45  single    0.970  0.020  1.090
 6HR  C24  H46  single    0.970  0.020  1.090
 6HR  C4   H29  single    0.930  0.020  1.080
 6HR  C9   H32  single    0.930  0.020  1.080
 6HR  N11  H33  single    0.860  0.020  1.020
 6HR  C17  H38  single    0.970  0.020  1.090
 6HR  C17  H39  single    0.970  0.020  1.090
 6HR  O18  H40  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6HR  H27  C1   H26  107.88  3.000
 6HR  H27  C1   H25  107.65  3.000
 6HR  H26  C1   H25  106.82  3.000
 6HR  H27  C1   C2   111.13  3.000
 6HR  H26  C1   C2   111.55  3.000
 6HR  H25  C1   C2   111.61  3.000
 6HR  C7   C2   C3   118.51  3.000
 6HR  C7   C2   C1   120.91  3.000
 6HR  C3   C2   C1   120.58  3.000
 6HR  H28  C3   C4   119.46  3.000
 6HR  H28  C3   C2   119.15  3.000
 6HR  C4   C3   C2   121.39  3.000
 6HR  H30  C5   C4   120.50  3.000
 6HR  H30  C5   C6   120.07  3.000
 6HR  C4   C5   C6   119.43  3.000
 6HR  H31  C6   C7   119.23  3.000
 6HR  H31  C6   C5   119.86  3.000
 6HR  C7   C6   C5   120.90  3.000
 6HR  C8   C7   C6   119.53  3.000
 6HR  C8   C7   C2   120.53  3.000
 6HR  C6   C7   C2   119.94  3.000
 6HR  C9   C8   C23  120.20  3.000
 6HR  C9   C8   C7   119.20  3.000
 6HR  C23  C8   C7   120.59  3.000
 6HR  N11  C10  C9   118.82  3.000
 6HR  N11  C10  C21  122.27  3.000
 6HR  C9   C10  C21  118.89  3.000
 6HR  S20  C12  N13  114.53  3.000
 6HR  S20  C12  N11  123.23  3.000
 6HR  N13  C12  N11  122.21  3.000
 6HR  N13  C14  C19  115.33  3.000
 6HR  N13  C14  C15  119.01  3.000
 6HR  C19  C14  C15  125.65  3.000
 6HR  H35  C15  H34  106.71  3.000
 6HR  H35  C15  C16  109.97  3.000
 6HR  H34  C15  C16  109.32  3.000
 6HR  H35  C15  C14  109.35  3.000
 6HR  H34  C15  C14  108.96  3.000
 6HR  C16  C15  C14  112.36  3.000
 6HR  H36  C16  H37  107.15  3.000
 6HR  H36  C16  C17  109.49  3.000
 6HR  H37  C16  C17  109.79  3.000
 6HR  H36  C16  C15  109.42  3.000
 6HR  H37  C16  C15  109.39  3.000
 6HR  C17  C16  C15  111.51  3.000
 6HR  H41  C19  S20  120.95  3.000
 6HR  H41  C19  C14  128.86  3.000
 6HR  S20  C19  C14  110.18  3.000
 6HR  H42  C21  C22  119.19  3.000
 6HR  H42  C21  C10  121.13  3.000
 6HR  C22  C21  C10  119.65  3.000
 6HR  H43  C22  C23  119.22  3.000
 6HR  H43  C22  C21  118.68  3.000
 6HR  C23  C22  C21  122.09  3.000
 6HR  C24  C23  C22  120.85  3.000
 6HR  C24  C23  C8   121.20  3.000
 6HR  C22  C23  C8   117.94  3.000
 6HR  H46  C24  H45  107.51  3.000
 6HR  H46  C24  H44  106.88  3.000
 6HR  H45  C24  H44  107.97  3.000
 6HR  H46  C24  C23  111.67  3.000
 6HR  H45  C24  C23  111.04  3.000
 6HR  H44  C24  C23  111.56  3.000
 6HR  H29  C4   C5   120.34  3.000
 6HR  H29  C4   C3   119.83  3.000
 6HR  C5   C4   C3   119.83  3.000
 6HR  H32  C9   C10  119.47  3.000
 6HR  H32  C9   C8   119.35  3.000
 6HR  C10  C9   C8   121.18  3.000
 6HR  H33  N11  C12  113.81  3.000
 6HR  H33  N11  C10  116.75  3.000
 6HR  C12  N11  C10  127.08  3.000
 6HR  C14  N13  C12  111.40  3.000
 6HR  H39  C17  H38  106.64  3.000
 6HR  H39  C17  O18  111.34  3.000
 6HR  H38  C17  O18  111.38  3.000
 6HR  H39  C17  C16  109.43  3.000
 6HR  H38  C17  C16  109.08  3.000
 6HR  O18  C17  C16  108.92  3.000
 6HR  H40  O18  C17  108.13  3.000
 6HR  C19  S20  C12   88.55  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6HR  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 6HR  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 6HR  CONST_05  C6   C7   C2   C3     0.00   0.0  0
 6HR  CONST_06  C8   C7   C2   C3   180.00   0.0  0
 6HR  CONST_07  C6   C5   C4   C3     0.00   0.0  0
 6HR  CONST_08  C8   C7   C6   C5   180.00   0.0  0
 6HR  CONST_11  C4   C3   C2   C7     0.00   0.0  0
 6HR  CONST_12  C4   C5   C6   C7     0.00   0.0  0
 6HR  CONST_13  C22  C23  C8   C7   180.00   0.0  0
 6HR  CONST_14  C10  C9   C8   C7   180.00   0.0  0
 6HR  CONST_15  C21  C22  C23  C8     0.00   0.0  0
 6HR  CONST_16  C21  C10  C9   C8     0.00   0.0  0
 6HR  CONST_17  C23  C22  C21  C10    0.00   0.0  0
 6HR  CONST_18  C23  C8   C9   C10    0.00   0.0  0
 6HR  CONST_19  C19  C14  N13  C12    0.00   0.0  0
 6HR  CONST_20  C14  C19  S20  C12    0.00   0.0  0
 6HR  CONST_21  S20  C12  N13  C14    0.00   0.0  0
 6HR  CONST_22  N13  C12  S20  C19    0.00   0.0  0
 6HR  CONST_23  C9   C10  C21  C22    0.00   0.0  0
 6HR  CONST_24  C9   C8   C23  C22    0.00   0.0  0
 6HR  CONST_25  S20  C19  C14  N13    0.00   0.0  0
 6HR  CONST_26  C4   C3   C2   C1   180.00   0.0  0
 6HR  CONST_27  C6   C7   C2   C1   180.00   0.0  0
 6HR  CONST_28  C8   C7   C2   C1     0.00   0.0  0
 6HR  CONST_29  C24  C23  C8   C7     0.00   0.0  0
 6HR  CONST_30  N11  C10  C9   C8   180.00   0.0  0
 6HR  CONST_31  C15  C14  N13  C12  180.00   0.0  0
 6HR  CONST_32  N11  C12  N13  C14  180.00   0.0  0
 6HR  CONST_33  S20  C19  C14  C15  180.00   0.0  0
 6HR  CONST_34  N11  C12  S20  C19  180.00   0.0  0
 6HR  CONST_35  C24  C23  C22  C21  180.00   0.0  0
 6HR  CONST_36  N11  C10  C21  C22  180.00   0.0  0
 6HR  CONST_37  C9   C8   C23  C24  180.00   0.0  0
 6HR  CONST_38  H29  C4   C3   C2   180.00   0.0  0
 6HR  CONST_39  H31  C6   C7   C2   180.00   0.0  0
 6HR  CONST_40  H30  C5   C4   C3   180.00   0.0  0
 6HR  CONST_41  H28  C3   C4   C5   180.00   0.0  0
 6HR  CONST_42  H32  C9   C8   C7     0.00   0.0  0
 6HR  CONST_43  H43  C22  C23  C8   180.00   0.0  0
 6HR  CONST_44  H41  C19  S20  C12  180.00   0.0  0
 6HR  CONST_45  H42  C21  C22  C23  180.00   0.0  0
 6HR  Var_01    N13  C12  N11  C10  176.84  30.0  2
 6HR  Var_02    C21  C10  N11  C12   46.19  30.0  1
 6HR  Var_03    C19  C14  C15  C16  115.86  30.0  1
 6HR  Var_04    H25  C1   C2   C3   118.15  30.0  2
 6HR  Var_05    H44  C24  C23  C8    53.86  30.0  2
 6HR  Var_06    C17  C16  C15  C14  176.36  30.0  3
 6HR  Var_07    O18  C17  C16  C15  179.76  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6HR  plan-1  C12  0.020
 6HR  plan-1  C14  0.020
 6HR  plan-1  C15  0.020
 6HR  plan-1  C19  0.020
 6HR  plan-1  N11  0.020
 6HR  plan-1  N13  0.020
 6HR  plan-1  S20  0.020
 6HR  plan-1  H41  0.020
 6HR  plan-2  C1   0.020
 6HR  plan-2  C2   0.020
 6HR  plan-2  C3   0.020
 6HR  plan-2  C5   0.020
 6HR  plan-2  C6   0.020
 6HR  plan-2  C7   0.020
 6HR  plan-2  C8   0.020
 6HR  plan-2  C4   0.020
 6HR  plan-2  H28  0.020
 6HR  plan-2  H30  0.020
 6HR  plan-2  H31  0.020
 6HR  plan-2  H29  0.020
 6HR  plan-3  C7   0.020
 6HR  plan-3  C8   0.020
 6HR  plan-3  C10  0.020
 6HR  plan-3  C21  0.020
 6HR  plan-3  C22  0.020
 6HR  plan-3  C23  0.020
 6HR  plan-3  C24  0.020
 6HR  plan-3  C9   0.020
 6HR  plan-3  N11  0.020
 6HR  plan-3  H42  0.020
 6HR  plan-3  H43  0.020
 6HR  plan-3  H32  0.020

